2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile

C12H7N5O2 — CID 168600567

IUPAC2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1c(NC(C#N)=C(C#N)C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H7N5O2/c1-8-10(3-2-4-12(8)17(18)19)16-11(7-15)9(5-13)6-14/h2-4,16H,1H3
InChIKeyRQKYYYKBWDDBTK-UHFFFAOYSA-N
MW253.22 g/mol
LogP2.14
Rot. Bonds3

About 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile

2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168600567) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168600567
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1c(NC(C#N)=C(C#N)C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H7N5O2/c1-8-10(3-2-4-12(8)17(18)19)16-11(7-15)9(5-13)6-14/h2-4,16H,1H3
InChIKeyRQKYYYKBWDDBTK-UHFFFAOYSA-N
XLogP2.14
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
(2-methyl-3-nitrophenyl)urea
CID 22416531
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide
CID 107810831
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608614
2-(4-benzoyl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610452
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile (CID 168600567) is 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile is Cc1c(NC(C#N)=C(C#N)C#N)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is RQKYYYKBWDDBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c1-8-10(3-2-4-12(8)17(18)19)16-11(7-15)9(5-13)6-14/h2-4,16H,1H3.
What are the key properties of 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile?
2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 253.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168600567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).